(3R,4S)-3,7-dimethyloct-6-ene-1,4-diol

C10H20O2 — CID 162944797

IUPAC(3R,4S)-3,7-dimethyloct-6-ene-1,4-diol
SMILESCC(C)=CC[C@H](O)[C@H](C)CCO
InChIInChI=1S/C10H20O2/c1-8(2)4-5-10(12)9(3)6-7-11/h4,9-12H,5-7H2,1-3H3/t9-,10+/m1/s1
InChIKeyNOAIKBZWOTZZQG-ZJUUUORDSA-N
MW172.27 g/mol
LogP1.72
Rot. Bonds5

About (3R,4S)-3,7-dimethyloct-6-ene-1,4-diol

(3R,4S)-3,7-dimethyloct-6-ene-1,4-diol (PubChem CID 162944797) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is (3R,4S)-3,7-dimethyloct-6-ene-1,4-diol.

Molecular Properties

Compound Name(3R,4S)-3,7-dimethyloct-6-ene-1,4-diol
PubChem CID162944797
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name(3R,4S)-3,7-dimethyloct-6-ene-1,4-diol
SMILESCC(C)=CC[C@H](O)[C@H](C)CCO
InChIInChI=1S/C10H20O2/c1-8(2)4-5-10(12)9(3)6-7-11/h4,9-12H,5-7H2,1-3H3/t9-,10+/m1/s1
InChIKeyNOAIKBZWOTZZQG-ZJUUUORDSA-N
XLogP1.72
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R)-2,6-dimethylhept-5-en-3-ol
CID 141014300
(3R)-3-hydroxy-2,6-dimethylhept-5-enoic acid
CID 87960704
4,8-dimethylnon-7-en-3-ol
CID 3015366
(3S)-2,6-dimethylhepta-1,5-dien-3-ol
CID 12774566
9-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-ol
CID 13247573
9-[(5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2,6-dimethylnon-2-en-5-ol
CID 70602908
(E)-5-hydroxy-2,6-dimethylnon-2-enal
CID 87291633
3,9-dimethyl-6-propan-2-yldeca-5,8-dien-1-ol
CID 71401589
2,8-dimethyl-5-(3-methylbut-2-enyl)nona-2,7-diene
CID 58242815
3,7-dimethyloctane-1,4,7-triol
CID 122387915
3-methylhexane-1,4,5-triol
CID 90439662
(4S)-3,4,7-trimethyloct-6-enal
CID 89108155

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,7-dimethyloct-6-ene-1,4-diol?
The IUPAC name of (3R,4S)-3,7-dimethyloct-6-ene-1,4-diol (CID 162944797) is (3R,4S)-3,7-dimethyloct-6-ene-1,4-diol.
What is the SMILES notation for (3R,4S)-3,7-dimethyloct-6-ene-1,4-diol?
The canonical SMILES for (3R,4S)-3,7-dimethyloct-6-ene-1,4-diol is CC(C)=CC[C@H](O)[C@H](C)CCO.
What is the InChIKey of (3R,4S)-3,7-dimethyloct-6-ene-1,4-diol?
The InChIKey is NOAIKBZWOTZZQG-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H20O2/c1-8(2)4-5-10(12)9(3)6-7-11/h4,9-12H,5-7H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of (3R,4S)-3,7-dimethyloct-6-ene-1,4-diol?
(3R,4S)-3,7-dimethyloct-6-ene-1,4-diol has a molecular weight of 172.27 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,7-dimethyloct-6-ene-1,4-diol is sourced from PubChem (CID 162944797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).